REMARK Name = BDB025025 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.718 -1.379 1.125 0.00 0.00 +0.407 C ATOM 2 N LIG 1 5.000 -0.377 0.449 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.669 0.896 0.081 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.703 0.681 -1.039 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.725 2.018 -0.381 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.456 2.022 0.439 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.792 0.690 0.243 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.395 0.573 0.088 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.448 1.554 0.072 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.728 0.969 -0.084 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -0.564 -0.405 -0.199 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.800 -0.667 -0.063 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.556 -1.845 -0.052 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.943 -1.725 0.112 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.576 -0.485 0.264 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.274 -2.451 1.520 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.528 -1.491 -0.365 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.594 -1.329 -1.450 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.312 -2.661 -1.724 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.498 -3.528 -0.465 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.441 -2.710 0.823 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.108 -1.976 0.976 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.624 -2.385 -2.424 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.816 -2.453 -3.627 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.602 -1.977 -1.596 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.362 -1.791 -2.188 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.788 -1.991 2.066 0.00 0.00 +0.282 C ATOM 28 O LIG 1 7.018 -1.019 1.356 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.975 1.827 -0.103 0.00 0.00 +0.058 C ATOM 30 C LIG 1 -2.473 2.108 -1.522 0.00 0.00 +0.016 C BRANCH 29 31 ATOM 31 C LIG 1 -3.044 1.411 0.913 0.00 0.00 +0.068 C BRANCH 31 32 ATOM 32 C LIG 1 -4.094 2.467 1.129 0.00 0.00 +0.060 A ATOM 33 N LIG 1 -5.263 2.337 0.450 0.00 0.00 -0.257 NA ATOM 34 C LIG 1 -6.175 3.314 0.659 0.00 0.00 +0.130 A ATOM 35 C LIG 1 -5.939 4.382 1.506 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -4.780 4.524 2.185 0.00 0.00 -0.260 NA ATOM 37 C LIG 1 -3.865 3.548 1.976 0.00 0.00 +0.134 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7